CAS No.1077-27-6,5-[(3S)-Dithiolan-3-yl]pentanoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1077-27-6
Name:	5-[(3S)-Dithiolan-3-yl]pentanoic acid
Article Data:	17

Formula:	C₈H₁₄O₂S₂
Molecular Weight:	206.33
Synonyms:	1,2-Dithiolane-3-pentanoicacid, (S)-;(-)-Thioctic acid;(S)-(-)-Lipoic acid;(S)-Lipoic acid;(S)-Thioctic acid;S-(-)-a-Lipoic acid;l-Thioctic acid;
Density:	1.218g/cm³
Melting Point:	47 °C
Boiling Point:	362.5 °C at 760 mmHg
Flash Point:	173 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	87.90000
LogP:	2.78510

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Specification

The 5-[(3S)-Dithiolan-3-yl]pentanoic acid, with cas registry number 1077-27-6, has the systematic name of 5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid. And its IUPAC name is the same one. Besides this, it is also called 1,2-dithiolane-3-pentanoic acid, (3S)-. What's more, its system generated number is 0001077276.

Physical properties about this chemical are: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.34; (4)ACD/BCF (pH 5.5): 3.87; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 53.5; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 76.9 Å²; (12)Index of Refraction: 1.562; (13)Molar Refractivity: 54.94 cm³; (14)Molar Volume: 169.3 cm³; (15)Polarizability: 21.78×10^-24cm³; (16)Surface Tension: 52.7 dyne/cm; (17)Enthalpy of Vaporization: 66.83 kJ/mol; (18)Vapour Pressure: 3.07E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCC[C@@H]1SSCC1
(2)InChI: InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1
(3)InChIKey: AGBQKNBQESQNJD-ZETCQYMHBB
(4)Std. InChI: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1
(5)Std. InChIKey: AGBQKNBQESQNJD-ZETCQYMHSA-N